ID: ALA5288340

Max Phase: Preclinical

Molecular Formula: C24H27ClN6O3

Molecular Weight: 482.97

Representations

Canonical SMILES:  COC(CNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H27ClN6O3/c1-15-9-18(31-8-4-7-22(31)32)12-19(10-15)34-14-21-28-23(26)30-24(29-21)27-13-20(33-2)16-5-3-6-17(25)11-16/h3,5-6,9-12,20H,4,7-8,13-14H2,1-2H3,(H3,26,27,28,29,30)

Standard InChI Key:  IJJKCIKIKDSAAT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.97

Molecular Weight (Monoisotopic): 482.1833

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 5.15

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.45

References

1. Lückmann M, Shenol A, Nissen TAD, Petersen JE, Kouvchinov D, Schwartz TW, Frimurer TM..  (2022)  Optimization of First-in-Class Dual-Acting FFAR1/FFAR4 Allosteric Modulators with Novel Mode of Action.,  13  (12.0): [PMID:36518697] [10.1021/acsmedchemlett.2c00160]

Source

Source(1):

• Scientific Literature